[(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C16H23N4O8P — CID 146472837

IUPAC[(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(OC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23N4O8P/c21-12-10(5-26-8-29(23,24)25)28-16(13(12)22)20-7-19-11-14(20)17-6-18-15(11)27-9-3-1-2-4-9/h6-7,9-10,12-13,16,21-22H,1-5,8H2,(H2,23,24,25)/t10-,12-,13-,16-/m1/s1
InChIKeyKHYWAQFMXNKGIJ-XNIJJKJLSA-N
MW430.35 g/mol
LogP-0.08
Rot. Bonds7

About [(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 146472837) has the molecular formula C16H23N4O8P and a molecular weight of 430.35 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID146472837
Molecular FormulaC16H23N4O8P
Molecular Weight430.35 g/mol
Exact Mass430.13
IUPAC Name[(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(OC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H23N4O8P/c21-12-10(5-26-8-29(23,24)25)28-16(13(12)22)20-7-19-11-14(20)17-6-18-15(11)27-9-3-1-2-4-9/h6-7,9-10,12-13,16,21-22H,1-5,8H2,(H2,23,24,25)/t10-,12-,13-,16-/m1/s1
InChIKeyKHYWAQFMXNKGIJ-XNIJJKJLSA-N
XLogP-0.08
TPSA169.28 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-pyrrolidin-1-ylpurin-9-yl)oxolan-2-yl]methoxymethylphosphonic acid
CID 146472908
[(2S,4R,5R)-5-[6-(cyclohexylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146507074
[(2R,3S,4R,5R)-5-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 146473097
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-[methyl(pyridin-2-yl)amino]purin-9-yl]oxolan-2-yl]methoxymethylphosphonic acid
CID 146472915
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylperoxy-methylphosphinic acid
CID 162470644
[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
[(2S,3S,4R,5R)-5-[6-(tert-butylamino)purin-9-yl]-4-hydroxy-3-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 146506625
[(2R,3S,4R,5R)-5-(2-chloro-6-morpholin-4-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 153325449
[(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen sulfite
CID 53390268
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
(3R,4S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethoxymethyl)oxolane-3,4-diol
CID 145155590

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 146472837) is [(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(OC4CCCC4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is KHYWAQFMXNKGIJ-XNIJJKJLSA-N. The full InChI is InChI=1S/C16H23N4O8P/c21-12-10(5-26-8-29(23,24)25)28-16(13(12)22)20-7-19-11-14(20)17-6-18-15(11)27-9-3-1-2-4-9/h6-7,9-10,12-13,16,21-22H,1-5,8H2,(H2,23,24,25)/t10-,12-,13-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 430.35 g/mol, XLogP of -0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-cyclopentyloxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 146472837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).